benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate

C24H28F3NO7S — CID 87903407

IUPACbenzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H28F3NO7S/c1-16(2)12-20(23(30)34-15-17-8-5-4-6-9-17)28-21(22(29)33-3)14-18-10-7-11-19(13-18)35-36(31,32)24(25,26)27/h4-11,13,16,20-21,28H,12,14-15H2,1-3H3/t20-,21-/m0/s1
InChIKeySSQJSWMXRSJIOU-SFTDATJTSA-N
MW531.55 g/mol
LogP3.75
Rot. Bonds12

About benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate (PubChem CID 87903407) has the molecular formula C24H28F3NO7S and a molecular weight of 531.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
PubChem CID87903407
Molecular FormulaC24H28F3NO7S
Molecular Weight531.55 g/mol
Exact Mass531.15
IUPAC Namebenzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H28F3NO7S/c1-16(2)12-20(23(30)34-15-17-8-5-4-6-9-17)28-21(22(29)33-3)14-18-10-7-11-19(13-18)35-36(31,32)24(25,26)27/h4-11,13,16,20-21,28H,12,14-15H2,1-3H3/t20-,21-/m0/s1
InChIKeySSQJSWMXRSJIOU-SFTDATJTSA-N
XLogP3.75
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362
benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903380
benzyl (2S)-4-methyl-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]pentanoate;methyl trifluoromethanesulfonate
CID 90708814
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylic acid
CID 70104989
benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate
CID 169219218
(2S)-3-(3-fluorosulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167716928
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 174902616
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate (CID 87903407) is benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate?
The InChIKey is SSQJSWMXRSJIOU-SFTDATJTSA-N. The full InChI is InChI=1S/C24H28F3NO7S/c1-16(2)12-20(23(30)34-15-17-8-5-4-6-9-17)28-21(22(29)33-3)14-18-10-7-11-19(13-18)35-36(31,32)24(25,26)27/h4-11,13,16,20-21,28H,12,14-15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate has a molecular weight of 531.55 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 87903407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).